N10-(Trifluoroacetyl)pteroic acid

C₁₆H₁₁F₃N₆O₄CAS 37793-53-6408.30 g/mol

Open in Covalent MOL file

Alkyl halide Amide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₆H₁₁F₃N₆O₄
Molar mass: 408.30 g/mol
Exact mass: 408.0794 Da
logP: 1.09Crippen estimate
Polar surface area: 155.2 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

37793-53-6

SMILES

C1=CC(=CC=C1C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C(=O)C(F)(F)F

InChIKey

IJGIHDXKYQLIMA-UHFFFAOYSA-N

InChI

InChI=1S/C16H11F3N6O4/c17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11/h1-5H,6H2,(H,27,28)(H3,20,21,23,24,26)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with N10-(Trifluoroacetyl)pteroic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Pteroic acid119-24-433 % similar Methotrexate59-05-233 % similar 4-(Trifluoroacetyl)benzoic acid58808-59-631 % similar 6-(2,2,2-Trifluoroethoxy)pyridine-3-carboxylic acid175204-90-731 % similar 4-[(Trifluoromethyl)thio]benzoic acid330-17-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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